CID 158433320

C67H122B8N6O33P4-4 — CID 158433320

About CID 158433320

CID 158433320 (PubChem CID 158433320) has the molecular formula C67H122B8N6O33P4-4 and a molecular weight of 1750.11 g/mol.

Molecular Properties

• Compound Name: CID 158433320
• PubChem CID: 158433320
• Molecular Formula: C67H122B8N6O33P4-4
• Molecular Weight: 1750.11 g/mol
• Exact Mass: 1750.78
• IUPAC Name: —
• SMILES: O.[B][C@@H]1O[C@H](COC(C)C)[C@@H]2OP(=O)([O-])NC12.[B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CN)COC(C)C)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CN=[N+]=[N-])COC(C)C)O1.[B][C@H]1C[C@H]2OP(=O)([O-])NC[C@]2(COC(C)C)O1
• InChI: InChI=1S/C17H30B2N3O8P.C17H32B2NO8P.C9H17BNO5P.C8H15BNO5P.2C8H15BO3.H2O/c1-10(2)25-9-17(8-21-22-20)14(6-16(19)29-17)30-31(23,24)26-7-13-12(27-11(3)4)5-15(18)28-13;1-10(2)23-9-17(8-20)14(6-16(19)27-17)28-29(21,22)24-7-13-12(25-11(3)4)5-15(18)26-13;1-6(2)14-5-9-4-11-17(12,13)16-7(9)3-8(10)15-9;1-4(2)13-3-5-7-6(8(9)14-5)10-16(11,12)15-7;2*1-5(2)11-6-3-8(9)12-7(6)4-10;/h10-16H,5-9H2,1-4H3,(H,23,24);10-16H,5-9,20H2,1-4H3,(H,21,22);6-8H,3-5H2,1-2H3,(H2,11,12,13);4-8H,3H2,1-2H3,(H2,10,11,12);2*5-8,10H,3-4H2,1-2H3;1H2/p-4/t2*12-,13-,14-,15-,16-,17-;7-,8-,9-;5-,6?,7+,8-;2*6-,7-,8-;/m111111./s1
• InChIKey: XWAHMXJPSNAODD-PLIAGGLRSA-J
• XLogP: -0.77
• TPSA: 534.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1750.11
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158433320?

The IUPAC name of CID 158433320 (CID 158433320) is not available.

What is the SMILES notation for CID 158433320?

The canonical SMILES for CID 158433320 is O.[B][C@@H]1O[C@H](COC(C)C)[C@@H]2OP(=O)([O-])NC12.[B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CN)COC(C)C)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CN=[N+]=[N-])COC(C)C)O1.[B][C@H]1C[C@H]2OP(=O)([O-])NC[C@]2(COC(C)C)O1.

What is the InChIKey of CID 158433320?

The InChIKey is XWAHMXJPSNAODD-PLIAGGLRSA-J. The full InChI is InChI=1S/C17H30B2N3O8P.C17H32B2NO8P.C9H17BNO5P.C8H15BNO5P.2C8H15BO3.H2O/c1-10(2)25-9-17(8-21-22-20)14(6-16(19)29-17)30-31(23,24)26-7-13-12(27-11(3)4)5-15(18)28-13;1-10(2)23-9-17(8-20)14(6-16(19)27-17)28-29(21,22)24-7-13-12(25-11(3)4)5-15(18)26-13;1-6(2)14-5-9-4-11-17(12,13)16-7(9)3-8(10)15-9;1-4(2)13-3-5-7-6(8(9)14-5)10-16(11,12)15-7;2*1-5(2)11-6-3-8(9)12-7(6)4-10;/h10-16H,5-9H2,1-4H3,(H,23,24);10-16H,5-9,20H2,1-4H3,(H,21,22);6-8H,3-5H2,1-2H3,(H2,11,12,13);4-8H,3H2,1-2H3,(H2,10,11,12);2*5-8,10H,3-4H2,1-2H3;1H2/p-4/t2*12-,13-,14-,15-,16-,17-;7-,8-,9-;5-,6?,7+,8-;2*6-,7-,8-;/m111111./s1.

What are the key properties of CID 158433320?

CID 158433320 has a molecular weight of 1750.11 g/mol, XLogP of -0.77, 35 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158433320 is sourced from PubChem (CID 158433320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).